1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide

C11H17F3INO2S — CID 177256574

IUPAC1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide
SMILESCC(C)C1=CC(NS(=O)(=O)C(F)(F)F)C(C)(I)CC1
InChIInChI=1S/C11H17F3INO2S/c1-7(2)8-4-5-10(3,15)9(6-8)16-19(17,18)11(12,13)14/h6-7,9,16H,4-5H2,1-3H3
InChIKeyKTQLAOXQOMTMIM-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.36
Rot. Bonds3

About 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide

1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide (PubChem CID 177256574) has the molecular formula C11H17F3INO2S and a molecular weight of 411.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide
PubChem CID177256574
Molecular FormulaC11H17F3INO2S
Molecular Weight411.23 g/mol
Exact Mass411.00
IUPAC Name1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide
SMILESCC(C)C1=CC(NS(=O)(=O)C(F)(F)F)C(C)(I)CC1
InChIInChI=1S/C11H17F3INO2S/c1-7(2)8-4-5-10(3,15)9(6-8)16-19(17,18)11(12,13)14/h6-7,9,16H,4-5H2,1-3H3
InChIKeyKTQLAOXQOMTMIM-UHFFFAOYSA-N
XLogP3.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-(cyclohexen-1-yl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 138980335

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide (CID 177256574) is 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide is CC(C)C1=CC(NS(=O)(=O)C(F)(F)F)C(C)(I)CC1.
What is the InChIKey of 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide?
The InChIKey is KTQLAOXQOMTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3INO2S/c1-7(2)8-4-5-10(3,15)9(6-8)16-19(17,18)11(12,13)14/h6-7,9,16H,4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide?
1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide has a molecular weight of 411.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(6-iodo-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)methanesulfonamide is sourced from PubChem (CID 177256574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).